triflumizole_E_CONF360_gas

Title:	triflumizole_E_CONF360_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/211703
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H15ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
triflumizole_E_CONF360_gas
Cl	-5.223208	1.272044	-0.413048
F	-1.812117	-1.322451	2.437945
F	-0.653777	-2.435640	1.011200
F	0.084049	-0.561459	1.769369
O	2.242036	1.381491	0.535127
N	2.510834	-0.786282	-1.283251
N	0.244398	-0.799805	-1.177145
N	3.858955	-2.431335	-1.879918
C	1.308867	-0.142513	-1.011076
C	1.398866	1.298566	-0.568628
C	2.319345	2.677243	1.084288
C	-1.019046	-0.270876	-0.958949
C	3.183755	2.636808	2.326888
C	-1.700566	-0.473958	0.247132
C	-1.672228	0.402892	-1.988706
C	-2.992966	0.004379	0.408361
C	3.784083	-0.249771	-1.356560
C	2.616499	1.756061	3.431113
C	2.635840	-2.115009	-1.614467
C	-1.020976	-1.205159	1.368133
C	-2.959351	0.881276	-1.828040
C	-3.615766	0.681413	-0.625507
C	4.585024	-1.276763	-1.727422
H	0.389189	1.659732	-0.338700
H	1.764072	1.906606	-1.413101
H	1.313459	3.043481	1.338328
H	2.739320	3.379868	0.349309
H	4.188390	2.302829	2.055346
H	3.289802	3.663890	2.685417
H	-1.161747	0.536148	-2.933360
H	-3.522890	-0.144734	1.338001
H	4.006191	0.775141	-1.125962
H	2.528454	0.719124	3.112196
H	3.256672	1.779387	4.312495
H	1.624964	2.094417	3.736591
H	1.782587	-2.772690	-1.632199
H	-3.449769	1.404118	-2.637489
H	5.650642	-1.255184	-1.888868

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.725646
F2	C20	1.335724
F3	C20	1.332786
F4	C20	1.340306
O5	C11	1.409442
O5	C10	1.391434
N6	C9	1.390411
N6	C17	1.383612
N6	C19	1.375080
N7	C12	1.386963
N7	C9	1.262025
N8	C23	1.372395
N8	C19	1.290944
C9	C10	1.510155
C10	H25	1.102825
C10	H24	1.096702
C11	C13	1.514231
C11	H26	1.100215
C11	H27	1.100116
C12	C14	1.400123
C12	C15	1.393201
C13	C18	1.522106
C13	H29	1.093017
C13	H28	1.092963
C14	C20	1.501047
C14	C16	1.387479
C15	C21	1.382516
C15	H30	1.081998
C16	C22	1.383885
C16	H31	1.080409
C17	C23	1.354163
C17	H32	1.073756
C18	H35	1.091303
C18	H34	1.089587
C18	H33	1.088438
C19	H36	1.077450
C21	C22	1.384526
C21	H37	1.081241
C23	H38	1.077995

Total SCF energy

	Value	Units
Total Energy	-1579.95533926	Eh
Nuclear Repulsion	2159.53686800	Eh
Electronic Energy	-3739.49220726	Eh
One Electron Energy	-6460.97957797	Eh
Two Electron Energy	2721.48737072	Eh
Potential Energy	-3154.90611918	Eh
Kinetic Energy	1574.95077992	Eh
Virial Ratio	2.00317760
Dispersion correction	-0.018572461	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.03438	-32.14700	-0.11263
y	20.10634	-17.93097	2.17537
z	2.07274	-2.29270	-0.21996
μ [Debye]			5.56492

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1579.95533926	Eh
Final Single Point Energy	-1579.97391172
Nuclear Repulsion	2159.536868	Eh
Dispersion correction	-0.018572461	Eh

Report data

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